4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride

• ChemBase编号: 246733
• 分子式: C12H23ClF3N
• 平均质量: 273.7659296
• 单一同位素质量: 273.14711208
• SMILES: C(C1(CCC(C(C)(C)C)CCC1)N)(F)(F)F.Cl
• Canonical SMILES: CC(C1CCCC(CC1)(N)C(F)(F)F)(C)C.Cl
• InChI: InChI=1S/C12H22F3N.ClH/c1-10(2,3)9-5-4-7-11(16,8-6-9)12(13,14)15;/h9H,4-8,16H2,1-3H3;1H
• InChIKey: VPUFKJHILDHAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride
• IUPAC传统名: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride
• 别名: 4-tert-butyl-1-(trifluoromethyl)cycloheptan-1-amine hydrochloride

登记号

• PubChem SID: 164302643
• PubChem CID: 71758063

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3175776
• LogD (pH = 7.4): 3.8042774
• Log P: 3.8158994
• 摩尔折射率: 59.047 cm^3
• 极化性: 22.819113 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.465

产品相关信息

• 纯度: 95%